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1,3-Diphenylaceton
DIBENZYL KETONE · 1,3-DIPHENYLPROPAN-2-ONE · 1,3-DIPHENYL-2-PROPANONE · FEMA 2397 · Diphenylpropanone · 1,3-DIPHENYLACETONE / DIBENZYL KETONE · -2-propanone · BENZYL KETONE
Identifikatoren & physikalische Daten
| CAS No. | 102-04-5 |
|---|---|
| Summenformel | C15H14O |
| Durchschnittliche Molmasse | 210,27 g/mol |
| Monoisotopische Masse | 210,10446507 g/mol |
| SMILES | O=C(Cc1ccccc1)Cc1ccccc1 |
| InChIKey | YFKBXYGUSOXJGS-UHFFFAOYSA-N |
| PubChem CID | 7593 |
| ChEMBL | CHEMBL4083314 |
| ChEBI | CHEBI:174059 |
| EC No. | 203-000-0 |
| DTXSID | DTXSID5059244 |
| Lokaler Name | 1,3-Diphenylaceton |
Chemische & physikalische Eigenschaften
| XLogP | 3,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 187 |
| Stoffklassen | Other Classes -> Aromatic Ketones |
| SpringerMaterials Properties | Boiling point |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | insoluble in watersoluble in organic solvents, oilsvery soluble (in ethanol)Chloroform (Slightly), Methanol (Slightly)Slightly soluble in water. |
| Siedepunkt | 330.00 to 331.00 °C. @ 760.00 mm Hg330 °C330 °C(lit.) |
| Schmelzpunkt | 35 - 36 °C32-34 °C(lit.) |
| Physical Description | Melting point = 35 deg C[ChemIDplus] Light yellow or white crystalline solidmp = 32-36 deg C[Alfa Aesar MSDS]white or colourless crystals with a sweet, faint fruity-almond odour |
| Dichte | 1.04 |
| Brechungsindex | 1.5725 (estimate) |
| FEMA | 2397 | 1,3-DIPHENYL-2-PROPANONE |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Aggregatzustand | Liquid or Crystalline Mass |
| Farbe | Clear yellow |
| Geruch | at 10.00 % in dipropylene glycol. bitter almond benzaldehyde plastic seedy |
| Geruchsart | powdery |
| JECFA Number | 832 |
| BRN | 974767 |
| Stabilität | Stable. Combustible. Incompatible with strong oxidizing agents. |
| InChI | 1S/C15H14O/c16-15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1-10H,11-12H2 |
| InChIKey | YFKBXYGUSOXJGS-UHFFFAOYSA-N |
| SMILES | O=C(Cc1ccccc1)Cc2ccccc2 |
| LogP (Verteilungskoeffizient) | 3.18 |
| CAS Datenbank | 102-04-5(CAS DataBase Reference) |
| NIST chemische Informationen | 2-Propanone, 1,3-diphenyl-(102-04-5) |
| EPA chemische Informationen | 2-Propanone, 1,3-diphenyl- (102-04-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 100% (90 of 90) of all reports.Not ClassifiedAggregated GHS information provided per 90 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: 2-Propanone, 1,3-diphenyl-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)2-Propanone, 1,3-diphenyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Safe when used as a flavoring agent in food[JECFA] Causes ataxia in oral lethal-dose studies of rats[RTECS] May cause irritation[Alfa Aesar MSDS] See Propiophenone. |
| Hazard Classes and Categories | Not Classified |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29143990 |
| RTECS-Nr. | EC2030000 |
| Sicherheitshinweise (S) | 24/25-22 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
1,3-Diphenylacetone is used in the aldol condensation reaction with benzil (a dicarbonyl) and base to create tetraphenylcyclopentadienone.
Herstellung & Synthese
synthetische
By heating α,α’-phenyl benzyl ethylene glycol or α,α’-phenyl benzyl ethylene oxide in the presence of diluted H2SO4 or ZnCl2; also by dry distillation of phenylacetate and magnesium chloride (C6H5CH2COOMgCl) or other salts of phenylacetic acid.